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On the electronic structure of methyl butyrate and methyl valerate

Abstract

We present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded from 9 to over 28 eV revealed many ionization states with the first adiabatic ionization energies found to be 9.977 eV and 9.959 eV for methyl butyrate and methyl valerate, respectively. Ab initio calculations have been performed in order to help assign the photoabsorption and photoelectron features. Photolysis life times in the atmosphere were calculated revealing that photolysis is not competitive over hydroxyl radical scavenging in the process of removal of these esters from the atmosphere.

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DOI:
Digital Object Identifier (open in new tab) 10.1140/epjd/e2020-10125-5
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Category:
Articles
Type:
artykuły w czasopismach
Published in:
EUROPEAN PHYSICAL JOURNAL D no. 74,
ISSN: 1434-6060
Language:
English
Publication year:
2020
Bibliographic description:
Śmiałek-Telega M., Duflot D., Jones N., Hoffmann S., Zuin L., Macdonald M., Mason N., Limão-Vieira P.: On the electronic structure of methyl butyrate and methyl valerate// EUROPEAN PHYSICAL JOURNAL D -Vol. 74,iss. 7 (2020), s.153-
DOI:
Digital Object Identifier (open in new tab) 10.1140/epjd/e2020-10125-5
Verified by:
Gdańsk University of Technology

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